tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate

C11H19N3O2 — CID 141375794

IUPACtert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(N)C=C(N)C=CC1
InChIInChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)14-11(13)6-4-5-8(12)7-11/h4-5,7H,6,12-13H2,1-3H3,(H,14,15)
InChIKeyJEUQTKGDKXARDI-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.97
Rot. Bonds1

About tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 141375794) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate
PubChem CID141375794
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(N)C=C(N)C=CC1
InChIInChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)14-11(13)6-4-5-8(12)7-11/h4-5,7H,6,12-13H2,1-3H3,(H,14,15)
InChIKeyJEUQTKGDKXARDI-UHFFFAOYSA-N
XLogP0.97
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate (CID 141375794) is tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate is CC(C)(C)OC(=O)NC1(N)C=C(N)C=CC1.
What is the InChIKey of tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is JEUQTKGDKXARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)14-11(13)6-4-5-8(12)7-11/h4-5,7H,6,12-13H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 141375794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).